1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene

C9H10ClNO4 — CID 22326897

IUPAC1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1OCCCl
InChIInChI=1S/C9H10ClNO4/c1-14-9-6-7(11(12)13)2-3-8(9)15-5-4-10/h2-3,6H,4-5H2,1H3
InChIKeyNMPCHXJOYUUYJQ-UHFFFAOYSA-N
MW231.63 g/mol
LogP2.22
Rot. Bonds5

About 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene

1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene (PubChem CID 22326897) has the molecular formula C9H10ClNO4 and a molecular weight of 231.63 g/mol. Its IUPAC name is 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
PubChem CID22326897
Molecular FormulaC9H10ClNO4
Molecular Weight231.63 g/mol
Exact Mass231.03
IUPAC Name1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1OCCCl
InChIInChI=1S/C9H10ClNO4/c1-14-9-6-7(11(12)13)2-3-8(9)15-5-4-10/h2-3,6H,4-5H2,1H3
InChIKeyNMPCHXJOYUUYJQ-UHFFFAOYSA-N
XLogP2.22
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.63
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
2-(2-methoxy-5-nitrophenoxy)ethanamine
CID 18980081
4-[2-(2-methoxy-4-nitrophenoxy)ethyl]piperidine
CID 105061240
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
3-(2-methoxy-5-nitrophenoxy)propanal
CID 63038722
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
N'-hydroxy-4-(2-methoxy-4-nitrophenoxy)butanimidamide
CID 55036254
1-[2-(2-methoxy-4-nitrophenoxy)ethyl]pyrrolidin-2-amine
CID 91509694
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
(NE)-N-[1-(2-methoxy-4-nitrophenoxy)propan-2-ylidene]hydroxylamine
CID 134096596
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene (CID 22326897) is 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene is COc1cc([N+](=O)[O-])ccc1OCCCl.
What is the InChIKey of 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene?
The InChIKey is NMPCHXJOYUUYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4/c1-14-9-6-7(11(12)13)2-3-8(9)15-5-4-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene?
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene has a molecular weight of 231.63 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 22326897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).